4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride

C14H17ClF3N3O2S — CID 119969568

IUPAC4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(S(=O)(=O)N2CCCCC2CN)cc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O2S.ClH/c15-14(16,17)13-7-12(5-4-10(13)8-18)23(21,22)20-6-2-1-3-11(20)9-19;/h4-5,7,11H,1-3,6,9,19H2;1H
InChIKeyBQZJOTUGHMQYOW-UHFFFAOYSA-N
MW383.82 g/mol
LogP2.50
Rot. Bonds3

About 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride

4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride (PubChem CID 119969568) has the molecular formula C14H17ClF3N3O2S and a molecular weight of 383.82 g/mol. Its IUPAC name is 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
PubChem CID119969568
Molecular FormulaC14H17ClF3N3O2S
Molecular Weight383.82 g/mol
Exact Mass383.07
IUPAC Name4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(S(=O)(=O)N2CCCCC2CN)cc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O2S.ClH/c15-14(16,17)13-7-12(5-4-10(13)8-18)23(21,22)20-6-2-1-3-11(20)9-19;/h4-5,7,11H,1-3,6,9,19H2;1H
InChIKeyBQZJOTUGHMQYOW-UHFFFAOYSA-N
XLogP2.50
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.82
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine
CID 124591893
5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120999573
4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 113284421
3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 113284408
4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106833218
2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile
CID 115642626
N-methyl-1-[1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119990906
[1-(3-methylsulfonylphenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969590
5-[2-(aminomethyl)piperidin-1-yl]sulfonyl-N,N,2-trimethylaniline;hydrochloride
CID 119969443
[1-[3-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methanamine
CID 120707945
[1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 86814097
[(2R)-1-(4-ethylsulfonylphenyl)sulfonylpiperidin-2-yl]methanamine
CID 124684733

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
The IUPAC name of 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride (CID 119969568) is 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride.
What is the SMILES notation for 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
The canonical SMILES for 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride is Cl.N#Cc1ccc(S(=O)(=O)N2CCCCC2CN)cc1C(F)(F)F.
What is the InChIKey of 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
The InChIKey is BQZJOTUGHMQYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2S.ClH/c15-14(16,17)13-7-12(5-4-10(13)8-18)23(21,22)20-6-2-1-3-11(20)9-19;/h4-5,7,11H,1-3,6,9,19H2;1H.
What are the key properties of 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride has a molecular weight of 383.82 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride is sourced from PubChem (CID 119969568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).